USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 131 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HD1:sc= -0.0845 X(o=-0.25,f=-0.18) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.17 USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.00503 USER MOD Single : A 21 CYS SG : rot 180:sc= -0.108 USER MOD Single : A 22 THR OG1 : rot 124:sc= 1.15 USER MOD Single : A 24 GLN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.97 (180deg=-1.56!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0989 K(o=-0.099,f=-0.87) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.160 -16.485 -1.318 1.00 53.52 N ATOM 234 CA ARG A 17 -4.761 -16.360 -2.641 1.00 33.43 C ATOM 235 C ARG A 17 -5.744 -15.195 -2.684 1.00 11.11 C ATOM 236 O ARG A 17 -5.457 -14.148 -3.263 1.00 41.32 O ATOM 237 CB ARG A 17 -5.476 -17.659 -3.023 1.00 45.13 C ATOM 238 CG ARG A 17 -4.794 -18.419 -4.149 1.00 22.44 C ATOM 239 CD ARG A 17 -5.635 -18.412 -5.415 1.00 55.41 C ATOM 240 NE ARG A 17 -5.510 -19.661 -6.163 1.00 1.33 N ATOM 241 CZ ARG A 17 -6.213 -19.937 -7.256 1.00 64.10 C ATOM 242 NH1 ARG A 17 -7.085 -19.057 -7.727 1.00 1.44 N ATOM 243 NH2 ARG A 17 -6.042 -21.094 -7.881 1.00 40.24 N ATOM 0 HA ARG A 17 -3.964 -16.166 -3.358 1.00 33.43 H new ATOM 0 HB2 ARG A 17 -5.536 -18.303 -2.145 1.00 45.13 H new ATOM 0 HB3 ARG A 17 -6.499 -17.428 -3.319 1.00 45.13 H new ATOM 0 HG2 ARG A 17 -3.822 -17.972 -4.354 1.00 22.44 H new ATOM 0 HG3 ARG A 17 -4.612 -19.448 -3.837 1.00 22.44 H new ATOM 0 HD2 ARG A 17 -6.681 -18.249 -5.154 1.00 55.41 H new ATOM 0 HD3 ARG A 17 -5.330 -17.579 -6.048 1.00 55.41 H new ATOM 0 HE ARG A 17 -4.847 -20.359 -5.828 1.00 1.33 H new ATOM 0 HH11 ARG A 17 -7.218 -18.165 -7.250 1.00 1.44 H new ATOM 0 HH12 ARG A 17 -7.623 -19.272 -8.566 1.00 1.44 H new ATOM 0 HH21 ARG A 17 -5.370 -21.773 -7.523 1.00 40.24 H new ATOM 0 HH22 ARG A 17 -6.582 -21.305 -8.720 1.00 40.24 H new ATOM 254 N PHE A 18 -6.906 -15.384 -2.067 1.00 4.11 N ATOM 255 CA PHE A 18 -7.933 -14.349 -2.035 1.00 42.24 C ATOM 256 C PHE A 18 -8.725 -14.406 -0.732 1.00 75.34 C ATOM 257 O PHE A 18 -8.461 -15.243 0.130 1.00 30.44 O ATOM 258 CB PHE A 18 -8.879 -14.504 -3.228 1.00 42.21 C ATOM 259 CG PHE A 18 -8.445 -13.732 -4.442 1.00 32.14 C ATOM 260 CD1 PHE A 18 -7.508 -14.259 -5.315 1.00 42.02 C ATOM 261 CD2 PHE A 18 -8.975 -12.480 -4.709 1.00 75.14 C ATOM 262 CE1 PHE A 18 -7.106 -13.552 -6.432 1.00 43.24 C ATOM 263 CE2 PHE A 18 -8.578 -11.769 -5.826 1.00 20.31 C ATOM 264 CZ PHE A 18 -7.642 -12.305 -6.688 1.00 62.02 C ATOM 0 H PHE A 18 -7.160 -16.245 -1.582 1.00 4.11 H new ATOM 0 HA PHE A 18 -7.438 -13.380 -2.095 1.00 42.24 H new ATOM 0 HB2 PHE A 18 -8.954 -15.560 -3.487 1.00 42.21 H new ATOM 0 HB3 PHE A 18 -9.876 -14.175 -2.936 1.00 42.21 H new ATOM 0 HD1 PHE A 18 -7.087 -15.234 -5.120 1.00 42.02 H new ATOM 0 HD2 PHE A 18 -9.706 -12.055 -4.037 1.00 75.14 H new ATOM 0 HE1 PHE A 18 -6.374 -13.974 -7.104 1.00 43.24 H new ATOM 0 HE2 PHE A 18 -9.000 -10.795 -6.024 1.00 20.31 H new ATOM 0 HZ PHE A 18 -7.330 -11.750 -7.561 1.00 62.02 H new ATOM 273 N GLY A 19 -9.697 -13.511 -0.597 1.00 13.41 N ATOM 274 CA GLY A 19 -10.513 -13.476 0.603 1.00 52.34 C ATOM 275 C GLY A 19 -10.386 -12.164 1.352 1.00 34.00 C ATOM 276 O GLY A 19 -11.265 -11.305 1.269 1.00 53.02 O ATOM 0 H GLY A 19 -9.935 -12.809 -1.297 1.00 13.41 H new ATOM 0 HA2 GLY A 19 -11.557 -13.638 0.334 1.00 52.34 H new ATOM 0 HA3 GLY A 19 -10.223 -14.296 1.260 1.00 52.34 H new ATOM 280 N THR A 20 -9.290 -12.008 2.088 1.00 43.42 N ATOM 281 CA THR A 20 -9.053 -10.793 2.857 1.00 52.40 C ATOM 282 C THR A 20 -7.814 -10.059 2.357 1.00 25.34 C ATOM 283 O THR A 20 -7.650 -8.862 2.598 1.00 61.43 O ATOM 284 CB THR A 20 -8.884 -11.102 4.357 1.00 62.03 C ATOM 285 OG1 THR A 20 -8.363 -9.954 5.037 1.00 35.14 O ATOM 286 CG2 THR A 20 -7.952 -12.287 4.564 1.00 44.44 C ATOM 0 H THR A 20 -8.553 -12.708 2.168 1.00 43.42 H new ATOM 0 HA THR A 20 -9.928 -10.157 2.721 1.00 52.40 H new ATOM 0 HB THR A 20 -9.862 -11.354 4.767 1.00 62.03 H new ATOM 0 HG1 THR A 20 -8.260 -10.157 5.990 1.00 35.14 H new ATOM 0 HG21 THR A 20 -7.848 -12.486 5.631 1.00 44.44 H new ATOM 0 HG22 THR A 20 -8.365 -13.166 4.069 1.00 44.44 H new ATOM 0 HG23 THR A 20 -6.974 -12.059 4.141 1.00 44.44 H new ATOM 294 N CYS A 21 -6.944 -10.784 1.662 1.00 43.44 N ATOM 295 CA CYS A 21 -5.718 -10.201 1.128 1.00 71.02 C ATOM 296 C CYS A 21 -5.351 -10.839 -0.208 1.00 51.24 C ATOM 297 O CYS A 21 -5.439 -12.056 -0.374 1.00 63.32 O ATOM 298 CB CYS A 21 -4.569 -10.377 2.122 1.00 15.04 C ATOM 299 SG CYS A 21 -4.434 -12.059 2.812 1.00 44.04 S ATOM 0 H CYS A 21 -7.065 -11.776 1.455 1.00 43.44 H new ATOM 0 HA CYS A 21 -5.891 -9.137 0.968 1.00 71.02 H new ATOM 0 HB2 CYS A 21 -3.632 -10.123 1.627 1.00 15.04 H new ATOM 0 HB3 CYS A 21 -4.699 -9.669 2.941 1.00 15.04 H new ATOM 0 HG CYS A 21 -3.433 -12.109 3.640 1.00 44.04 H new ATOM 303 N THR A 22 -4.938 -10.008 -1.161 1.00 54.23 N ATOM 304 CA THR A 22 -4.558 -10.489 -2.483 1.00 74.12 C ATOM 305 C THR A 22 -4.027 -9.354 -3.351 1.00 0.33 C ATOM 306 O THR A 22 -3.994 -8.198 -2.926 1.00 71.51 O ATOM 307 CB THR A 22 -5.746 -11.157 -3.201 1.00 51.14 C ATOM 308 OG1 THR A 22 -5.292 -11.822 -4.386 1.00 13.34 O ATOM 309 CG2 THR A 22 -6.806 -10.128 -3.566 1.00 24.13 C ATOM 0 H THR A 22 -4.858 -8.998 -1.041 1.00 54.23 H new ATOM 0 HA THR A 22 -3.770 -11.228 -2.335 1.00 74.12 H new ATOM 0 HB THR A 22 -6.188 -11.886 -2.522 1.00 51.14 H new ATOM 0 HG1 THR A 22 -5.551 -12.766 -4.351 1.00 13.34 H new ATOM 0 HG21 THR A 22 -7.635 -10.623 -4.072 1.00 24.13 H new ATOM 0 HG22 THR A 22 -7.171 -9.644 -2.660 1.00 24.13 H new ATOM 0 HG23 THR A 22 -6.373 -9.378 -4.228 1.00 24.13 H new ATOM 317 N VAL A 23 -3.615 -9.688 -4.569 1.00 32.42 N ATOM 318 CA VAL A 23 -3.087 -8.695 -5.497 1.00 74.21 C ATOM 319 C VAL A 23 -4.040 -7.515 -5.638 1.00 44.11 C ATOM 320 O VAL A 23 -3.613 -6.385 -5.876 1.00 21.42 O ATOM 321 CB VAL A 23 -2.836 -9.306 -6.889 1.00 23.42 C ATOM 322 CG1 VAL A 23 -1.945 -10.535 -6.780 1.00 22.10 C ATOM 323 CG2 VAL A 23 -4.153 -9.652 -7.565 1.00 45.43 C ATOM 0 H VAL A 23 -3.637 -10.639 -4.937 1.00 32.42 H new ATOM 0 HA VAL A 23 -2.140 -8.347 -5.084 1.00 74.21 H new ATOM 0 HB VAL A 23 -2.322 -8.567 -7.503 1.00 23.42 H new ATOM 0 HG11 VAL A 23 -1.779 -10.953 -7.773 1.00 22.10 H new ATOM 0 HG12 VAL A 23 -0.988 -10.253 -6.340 1.00 22.10 H new ATOM 0 HG13 VAL A 23 -2.429 -11.280 -6.149 1.00 22.10 H new ATOM 0 HG21 VAL A 23 -3.956 -10.082 -8.547 1.00 45.43 H new ATOM 0 HG22 VAL A 23 -4.697 -10.374 -6.955 1.00 45.43 H new ATOM 0 HG23 VAL A 23 -4.752 -8.749 -7.678 1.00 45.43 H new ATOM 333 N GLN A 24 -5.333 -7.783 -5.488 1.00 61.21 N ATOM 334 CA GLN A 24 -6.347 -6.740 -5.598 1.00 73.42 C ATOM 335 C GLN A 24 -6.256 -5.766 -4.429 1.00 30.02 C ATOM 336 O GLN A 24 -6.305 -4.550 -4.614 1.00 51.05 O ATOM 337 CB GLN A 24 -7.744 -7.362 -5.653 1.00 21.43 C ATOM 338 CG GLN A 24 -8.288 -7.514 -7.063 1.00 53.34 C ATOM 339 CD GLN A 24 -9.792 -7.327 -7.132 1.00 70.42 C ATOM 340 OE1 GLN A 24 -10.304 -6.647 -8.021 1.00 21.44 O ATOM 341 NE2 GLN A 24 -10.507 -7.934 -6.192 1.00 22.41 N ATOM 0 H GLN A 24 -5.703 -8.713 -5.290 1.00 61.21 H new ATOM 0 HA GLN A 24 -6.166 -6.188 -6.520 1.00 73.42 H new ATOM 0 HB2 GLN A 24 -7.715 -8.342 -5.176 1.00 21.43 H new ATOM 0 HB3 GLN A 24 -8.430 -6.745 -5.073 1.00 21.43 H new ATOM 0 HG2 GLN A 24 -7.805 -6.786 -7.715 1.00 53.34 H new ATOM 0 HG3 GLN A 24 -8.031 -8.503 -7.443 1.00 53.34 H new ATOM 0 HE21 GLN A 24 -10.040 -8.488 -5.474 1.00 22.41 H new ATOM 0 HE22 GLN A 24 -11.523 -7.846 -6.188 1.00 22.41 H new ATOM 348 N LYS A 25 -6.123 -6.308 -3.223 1.00 54.31 N ATOM 349 CA LYS A 25 -6.025 -5.487 -2.021 1.00 74.34 C ATOM 350 C LYS A 25 -4.634 -4.877 -1.893 1.00 25.50 C ATOM 351 O LYS A 25 -4.452 -3.854 -1.230 1.00 63.25 O ATOM 352 CB LYS A 25 -6.343 -6.324 -0.780 1.00 53.50 C ATOM 353 CG LYS A 25 -7.803 -6.732 -0.680 1.00 32.40 C ATOM 354 CD LYS A 25 -8.113 -7.918 -1.579 1.00 22.44 C ATOM 355 CE LYS A 25 -9.467 -8.527 -1.250 1.00 72.02 C ATOM 356 NZ LYS A 25 -9.371 -9.539 -0.161 1.00 52.23 N1+ ATOM 0 H LYS A 25 -6.081 -7.313 -3.052 1.00 54.31 H new ATOM 0 HA LYS A 25 -6.752 -4.679 -2.102 1.00 74.34 H new ATOM 0 HB2 LYS A 25 -5.723 -7.221 -0.788 1.00 53.50 H new ATOM 0 HB3 LYS A 25 -6.071 -5.757 0.110 1.00 53.50 H new ATOM 0 HG2 LYS A 25 -8.041 -6.985 0.353 1.00 32.40 H new ATOM 0 HG3 LYS A 25 -8.437 -5.889 -0.956 1.00 32.40 H new ATOM 0 HD2 LYS A 25 -8.100 -7.599 -2.621 1.00 22.44 H new ATOM 0 HD3 LYS A 25 -7.336 -8.674 -1.467 1.00 22.44 H new ATOM 0 HE2 LYS A 25 -10.157 -7.738 -0.952 1.00 72.02 H new ATOM 0 HE3 LYS A 25 -9.882 -8.993 -2.143 1.00 72.02 H new ATOM 0 HZ1 LYS A 25 -10.119 -10.251 -0.282 1.00 52.23 H new ATOM 0 HZ2 LYS A 25 -8.441 -10.003 -0.199 1.00 52.23 H new ATOM 0 HZ3 LYS A 25 -9.486 -9.070 0.760 1.00 52.23 H new ATOM 366 N LEU A 26 -3.654 -5.508 -2.530 1.00 34.21 N ATOM 367 CA LEU A 26 -2.277 -5.026 -2.488 1.00 75.01 C ATOM 368 C LEU A 26 -2.054 -3.927 -3.521 1.00 2.44 C ATOM 369 O LEU A 26 -1.374 -2.937 -3.251 1.00 75.03 O ATOM 370 CB LEU A 26 -1.304 -6.180 -2.736 1.00 54.23 C ATOM 371 CG LEU A 26 0.119 -5.785 -3.133 1.00 1.34 C ATOM 372 CD1 LEU A 26 0.800 -5.036 -1.997 1.00 2.21 C ATOM 373 CD2 LEU A 26 0.926 -7.014 -3.522 1.00 73.42 C ATOM 0 H LEU A 26 -3.787 -6.355 -3.082 1.00 34.21 H new ATOM 0 HA LEU A 26 -2.093 -4.611 -1.497 1.00 75.01 H new ATOM 0 HB2 LEU A 26 -1.252 -6.786 -1.831 1.00 54.23 H new ATOM 0 HB3 LEU A 26 -1.716 -6.814 -3.521 1.00 54.23 H new ATOM 0 HG LEU A 26 0.064 -5.123 -3.998 1.00 1.34 H new ATOM 0 HD11 LEU A 26 1.812 -4.762 -2.296 1.00 2.21 H new ATOM 0 HD12 LEU A 26 0.234 -4.134 -1.765 1.00 2.21 H new ATOM 0 HD13 LEU A 26 0.843 -5.674 -1.115 1.00 2.21 H new ATOM 0 HD21 LEU A 26 1.936 -6.713 -3.801 1.00 73.42 H new ATOM 0 HD22 LEU A 26 0.973 -7.701 -2.677 1.00 73.42 H new ATOM 0 HD23 LEU A 26 0.449 -7.510 -4.367 1.00 73.42 H new ATOM 384 N ALA A 27 -2.634 -4.105 -4.703 1.00 72.44 N ATOM 385 CA ALA A 27 -2.502 -3.126 -5.775 1.00 23.41 C ATOM 386 C ALA A 27 -3.060 -1.771 -5.352 1.00 73.23 C ATOM 387 O ALA A 27 -2.753 -0.745 -5.961 1.00 30.40 O ATOM 388 CB ALA A 27 -3.205 -3.620 -7.031 1.00 21.41 C ATOM 0 H ALA A 27 -3.200 -4.919 -4.943 1.00 72.44 H new ATOM 0 HA ALA A 27 -1.441 -3.001 -5.991 1.00 23.41 H new ATOM 0 HB1 ALA A 27 -3.098 -2.879 -7.823 1.00 21.41 H new ATOM 0 HB2 ALA A 27 -2.758 -4.561 -7.352 1.00 21.41 H new ATOM 0 HB3 ALA A 27 -4.263 -3.774 -6.819 1.00 21.41 H new ATOM 394 N HIS A 28 -3.881 -1.776 -4.308 1.00 5.53 N ATOM 395 CA HIS A 28 -4.483 -0.545 -3.804 1.00 73.42 C ATOM 396 C HIS A 28 -3.415 0.509 -3.529 1.00 24.12 C ATOM 397 O HIS A 28 -3.681 1.708 -3.602 1.00 22.13 O ATOM 398 CB HIS A 28 -5.278 -0.827 -2.529 1.00 53.51 C ATOM 399 CG HIS A 28 -6.762 -0.814 -2.734 1.00 21.32 C ATOM 400 ND1 HIS A 28 -7.578 0.195 -2.268 1.00 53.04 N ATOM 401 CD2 HIS A 28 -7.577 -1.695 -3.360 1.00 73.32 C ATOM 402 CE1 HIS A 28 -8.830 -0.066 -2.597 1.00 72.03 C ATOM 403 NE2 HIS A 28 -8.856 -1.208 -3.262 1.00 3.42 N ATOM 0 H HIS A 28 -4.145 -2.617 -3.794 1.00 5.53 H new ATOM 0 HA HIS A 28 -5.159 -0.161 -4.568 1.00 73.42 H new ATOM 0 HB2 HIS A 28 -4.982 -1.799 -2.134 1.00 53.51 H new ATOM 0 HB3 HIS A 28 -5.017 -0.084 -1.776 1.00 53.51 H new ATOM 0 HD2 HIS A 28 -7.276 -2.611 -3.846 1.00 73.32 H new ATOM 0 HE1 HIS A 28 -9.687 0.549 -2.363 1.00 72.03 H new ATOM 0 HE2 HIS A 28 -9.691 -1.655 -3.641 1.00 3.42 H new ATOM 410 N GLN A 29 -2.208 0.053 -3.213 1.00 70.40 N ATOM 411 CA GLN A 29 -1.101 0.957 -2.925 1.00 62.24 C ATOM 412 C GLN A 29 -0.187 1.103 -4.139 1.00 34.43 C ATOM 413 O GLN A 29 0.552 2.080 -4.257 1.00 54.03 O ATOM 414 CB GLN A 29 -0.298 0.450 -1.726 1.00 62.43 C ATOM 415 CG GLN A 29 0.257 -0.954 -1.915 1.00 45.31 C ATOM 416 CD GLN A 29 1.553 -1.174 -1.161 1.00 22.12 C ATOM 417 OE1 GLN A 29 2.614 -0.703 -1.574 1.00 14.25 O ATOM 418 NE2 GLN A 29 1.475 -1.894 -0.048 1.00 31.42 N ATOM 0 H GLN A 29 -1.971 -0.937 -3.150 1.00 70.40 H new ATOM 0 HA GLN A 29 -1.518 1.936 -2.686 1.00 62.24 H new ATOM 0 HB2 GLN A 29 0.528 1.136 -1.536 1.00 62.43 H new ATOM 0 HB3 GLN A 29 -0.934 0.464 -0.841 1.00 62.43 H new ATOM 0 HG2 GLN A 29 -0.482 -1.681 -1.580 1.00 45.31 H new ATOM 0 HG3 GLN A 29 0.423 -1.135 -2.977 1.00 45.31 H new ATOM 0 HE21 GLN A 29 0.575 -2.265 0.257 1.00 31.42 H new ATOM 0 HE22 GLN A 29 2.315 -2.076 0.502 1.00 31.42 H new ATOM 425 N ILE A 30 -0.244 0.124 -5.036 1.00 34.33 N ATOM 426 CA ILE A 30 0.578 0.144 -6.240 1.00 14.51 C ATOM 427 C ILE A 30 0.401 1.452 -7.004 1.00 30.12 C ATOM 428 O ILE A 30 1.348 1.970 -7.596 1.00 1.11 O ATOM 429 CB ILE A 30 0.237 -1.033 -7.173 1.00 42.14 C ATOM 430 CG1 ILE A 30 1.073 -2.261 -6.807 1.00 22.41 C ATOM 431 CG2 ILE A 30 0.470 -0.642 -8.625 1.00 54.41 C ATOM 432 CD1 ILE A 30 1.147 -2.519 -5.318 1.00 11.23 C ATOM 0 H ILE A 30 -0.850 -0.692 -4.952 1.00 34.33 H new ATOM 0 HA ILE A 30 1.615 0.052 -5.917 1.00 14.51 H new ATOM 0 HB ILE A 30 -0.817 -1.283 -7.048 1.00 42.14 H new ATOM 0 HG12 ILE A 30 0.651 -3.137 -7.299 1.00 22.41 H new ATOM 0 HG13 ILE A 30 2.083 -2.132 -7.196 1.00 22.41 H new ATOM 0 HG21 ILE A 30 0.225 -1.484 -9.272 1.00 54.41 H new ATOM 0 HG22 ILE A 30 -0.164 0.208 -8.879 1.00 54.41 H new ATOM 0 HG23 ILE A 30 1.516 -0.369 -8.765 1.00 54.41 H new ATOM 0 HD11 ILE A 30 1.755 -3.404 -5.132 1.00 11.23 H new ATOM 0 HD12 ILE A 30 1.596 -1.659 -4.822 1.00 11.23 H new ATOM 0 HD13 ILE A 30 0.143 -2.680 -4.926 1.00 11.23 H new ATOM 443 N TYR A 31 -0.817 1.981 -6.985 1.00 42.11 N ATOM 444 CA TYR A 31 -1.118 3.229 -7.677 1.00 2.41 C ATOM 445 C TYR A 31 -1.248 4.383 -6.687 1.00 34.22 C ATOM 446 O TYR A 31 -1.818 5.427 -7.005 1.00 55.12 O ATOM 447 CB TYR A 31 -2.409 3.089 -8.486 1.00 32.10 C ATOM 448 CG TYR A 31 -3.592 2.626 -7.665 1.00 5.23 C ATOM 449 CD1 TYR A 31 -4.305 3.519 -6.874 1.00 60.42 C ATOM 450 CD2 TYR A 31 -3.995 1.297 -7.679 1.00 74.33 C ATOM 451 CE1 TYR A 31 -5.385 3.101 -6.122 1.00 13.24 C ATOM 452 CE2 TYR A 31 -5.074 0.870 -6.932 1.00 12.14 C ATOM 453 CZ TYR A 31 -5.767 1.776 -6.154 1.00 35.21 C ATOM 454 OH TYR A 31 -6.842 1.354 -5.406 1.00 74.23 O ATOM 0 H TYR A 31 -1.612 1.566 -6.498 1.00 42.11 H new ATOM 0 HA TYR A 31 -0.293 3.447 -8.355 1.00 2.41 H new ATOM 0 HB2 TYR A 31 -2.648 4.050 -8.942 1.00 32.10 H new ATOM 0 HB3 TYR A 31 -2.243 2.382 -9.299 1.00 32.10 H new ATOM 0 HD1 TYR A 31 -4.009 4.557 -6.847 1.00 60.42 H new ATOM 0 HD2 TYR A 31 -3.454 0.585 -8.285 1.00 74.33 H new ATOM 0 HE1 TYR A 31 -5.928 3.808 -5.512 1.00 13.24 H new ATOM 0 HE2 TYR A 31 -5.375 -0.167 -6.956 1.00 12.14 H new ATOM 0 HH TYR A 31 -7.127 0.468 -5.714 1.00 74.23 H new ATOM 463 N GLN A 32 -0.715 4.187 -5.485 1.00 71.12 N ATOM 464 CA GLN A 32 -0.771 5.210 -4.448 1.00 63.24 C ATOM 465 C GLN A 32 0.551 5.966 -4.358 1.00 35.23 C ATOM 466 O GLN A 32 0.582 7.139 -3.986 1.00 64.31 O ATOM 467 CB GLN A 32 -1.105 4.578 -3.096 1.00 71.23 C ATOM 468 CG GLN A 32 -2.586 4.297 -2.905 1.00 42.42 C ATOM 469 CD GLN A 32 -3.337 5.486 -2.338 1.00 12.24 C ATOM 470 OE1 GLN A 32 -2.827 6.203 -1.477 1.00 1.33 O ATOM 471 NE2 GLN A 32 -4.556 5.701 -2.818 1.00 50.01 N ATOM 0 H GLN A 32 -0.240 3.329 -5.206 1.00 71.12 H new ATOM 0 HA GLN A 32 -1.556 5.918 -4.713 1.00 63.24 H new ATOM 0 HB2 GLN A 32 -0.551 3.645 -2.994 1.00 71.23 H new ATOM 0 HB3 GLN A 32 -0.764 5.240 -2.300 1.00 71.23 H new ATOM 0 HG2 GLN A 32 -3.025 4.018 -3.863 1.00 42.42 H new ATOM 0 HG3 GLN A 32 -2.707 3.444 -2.238 1.00 42.42 H new ATOM 0 HE21 GLN A 32 -4.940 5.081 -3.532 1.00 50.01 H new ATOM 0 HE22 GLN A 32 -5.109 6.486 -2.473 1.00 50.01 H new ATOM 478 N PHE A 33 1.640 5.286 -4.700 1.00 14.32 N ATOM 479 CA PHE A 33 2.966 5.893 -4.656 1.00 15.21 C ATOM 480 C PHE A 33 3.340 6.481 -6.013 1.00 12.35 C ATOM 481 O PHE A 33 4.309 7.231 -6.133 1.00 34.13 O ATOM 482 CB PHE A 33 4.009 4.859 -4.230 1.00 73.45 C ATOM 483 CG PHE A 33 4.321 3.848 -5.296 1.00 74.35 C ATOM 484 CD1 PHE A 33 5.280 4.112 -6.261 1.00 54.31 C ATOM 485 CD2 PHE A 33 3.655 2.633 -5.334 1.00 52.32 C ATOM 486 CE1 PHE A 33 5.568 3.183 -7.244 1.00 3.21 C ATOM 487 CE2 PHE A 33 3.939 1.700 -6.315 1.00 3.42 C ATOM 488 CZ PHE A 33 4.898 1.976 -7.270 1.00 10.22 C ATOM 0 H PHE A 33 1.631 4.315 -5.011 1.00 14.32 H new ATOM 0 HA PHE A 33 2.945 6.700 -3.924 1.00 15.21 H new ATOM 0 HB2 PHE A 33 4.927 5.375 -3.950 1.00 73.45 H new ATOM 0 HB3 PHE A 33 3.652 4.339 -3.341 1.00 73.45 H new ATOM 0 HD1 PHE A 33 5.808 5.054 -6.245 1.00 54.31 H new ATOM 0 HD2 PHE A 33 2.905 2.412 -4.589 1.00 52.32 H new ATOM 0 HE1 PHE A 33 6.317 3.401 -7.991 1.00 3.21 H new ATOM 0 HE2 PHE A 33 3.412 0.758 -6.334 1.00 3.42 H new ATOM 0 HZ PHE A 33 5.123 1.249 -8.036 1.00 10.22 H new ATOM 497 N THR A 34 2.563 6.135 -7.036 1.00 63.22 N ATOM 498 CA THR A 34 2.814 6.626 -8.385 1.00 14.44 C ATOM 499 C THR A 34 1.605 7.381 -8.928 1.00 44.30 C ATOM 500 O THR A 34 1.751 8.358 -9.663 1.00 55.04 O ATOM 501 CB THR A 34 3.160 5.474 -9.348 1.00 34.13 C ATOM 502 OG1 THR A 34 3.021 5.912 -10.704 1.00 35.44 O ATOM 503 CG2 THR A 34 2.258 4.274 -9.101 1.00 55.14 C ATOM 0 H THR A 34 1.755 5.517 -6.955 1.00 63.22 H new ATOM 0 HA THR A 34 3.665 7.304 -8.321 1.00 14.44 H new ATOM 0 HB THR A 34 4.193 5.175 -9.168 1.00 34.13 H new ATOM 0 HG1 THR A 34 3.244 5.175 -11.310 1.00 35.44 H new ATOM 0 HG21 THR A 34 2.520 3.473 -9.792 1.00 55.14 H new ATOM 0 HG22 THR A 34 2.388 3.926 -8.076 1.00 55.14 H new ATOM 0 HG23 THR A 34 1.218 4.562 -9.257 1.00 55.14 H new ATOM 511 N ASP A 35 0.413 6.923 -8.560 1.00 62.10 N ATOM 512 CA ASP A 35 -0.821 7.557 -9.008 1.00 60.14 C ATOM 513 C ASP A 35 -0.821 7.733 -10.524 1.00 4.40 C ATOM 514 O ASP A 35 -0.925 8.852 -11.030 1.00 10.24 O ATOM 515 CB ASP A 35 -1.000 8.913 -8.325 1.00 12.13 C ATOM 516 CG ASP A 35 -2.304 9.586 -8.708 1.00 1.02 C ATOM 517 OD1 ASP A 35 -3.250 8.870 -9.100 1.00 24.42 O ATOM 518 OD2 ASP A 35 -2.378 10.830 -8.616 1.00 11.03 O ATOM 0 H ASP A 35 0.276 6.115 -7.953 1.00 62.10 H new ATOM 0 HA ASP A 35 -1.654 6.909 -8.735 1.00 60.14 H new ATOM 0 HB2 ASP A 35 -0.967 8.779 -7.244 1.00 12.13 H new ATOM 0 HB3 ASP A 35 -0.167 9.563 -8.591 1.00 12.13 H new